1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H26N4O2 — CID 140611108

IUPAC1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1C(=O)Cc2ccc(-c3ccc(C[C@H](C#N)C45CCC(C4)C(C(N)=O)N5)cc3)cc21
InChIInChI=1S/C25H26N4O2/c1-29-21-11-17(6-7-18(21)12-22(29)30)16-4-2-15(3-5-16)10-20(14-26)25-9-8-19(13-25)23(28-25)24(27)31/h2-7,11,19-20,23,28H,8-10,12-13H2,1H3,(H2,27,31)/t19?,20-,23?,25?/m1/s1
InChIKeyDITYHTNRUWJLFH-TXLZPCBSSA-N
MW414.51 g/mol
LogP2.55
Rot. Bonds5

About 1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 140611108) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID140611108
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1C(=O)Cc2ccc(-c3ccc(C[C@H](C#N)C45CCC(C4)C(C(N)=O)N5)cc3)cc21
InChIInChI=1S/C25H26N4O2/c1-29-21-11-17(6-7-18(21)12-22(29)30)16-4-2-15(3-5-16)10-20(14-26)25-9-8-19(13-25)23(28-25)24(27)31/h2-7,11,19-20,23,28H,8-10,12-13H2,1H3,(H2,27,31)/t19?,20-,23?,25?/m1/s1
InChIKeyDITYHTNRUWJLFH-TXLZPCBSSA-N
XLogP2.55
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of 1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 140611108) is 1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for 1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for 1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1C(=O)Cc2ccc(-c3ccc(C[C@H](C#N)C45CCC(C4)C(C(N)=O)N5)cc3)cc21.
What is the InChIKey of 1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is DITYHTNRUWJLFH-TXLZPCBSSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-29-21-11-17(6-7-18(21)12-22(29)30)16-4-2-15(3-5-16)10-20(14-26)25-9-8-19(13-25)23(28-25)24(27)31/h2-7,11,19-20,23,28H,8-10,12-13H2,1H3,(H2,27,31)/t19?,20-,23?,25?/m1/s1.
What are the key properties of 1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 140611108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).